Coupled-cluster calculations of optical rotation

被引：128

作者：

Ruud, K ^{[1
]}

Stephens, PJ

Devlin, FJ

Taylor, PR

Cheeseman, JR

Frisch, MJ

机构：

[1] Univ Tromso, Dept Chem, N-9037 Tromso, Norway

[2] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA

[3] Univ Warwick, Dept Chem, Coventry CV4 7AL, W Midlands, England

[4] Gaussian Inc, N Haven, CT 06473 USA

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 373卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(03)00667-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

CC2 and CCSD coupled-cluster calculations of the sodium D line specific rotations of 13 chiral organic molecules are compared to HF and DFT/B3LYP calculations and to experiment. For 12 of the molecules, whose [alpha](D) values are in the range 0-200, CCSD and B3LYP [alpha](D) values are in very similar agreement with experiment: average deviations are 19.8 and 19.4, respectively. CC2 and HF values are less accurate: average deviations are 24.7 and 32.2, respectively. For one molecule, norbornenone, the CCSD [alpha](D) value (741) is very different from the B3LYP value (1216) and in much worse agreement with experiment (1146). (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：606 / 614

页数：9

共 34 条

[1] Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules [J].